Hmdb loader

Showing metabocard for Methylenecyclopropylacetic acid (HMDB0254638)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:01:16 UTC
Update Date2021-09-26 23:08:45 UTC
HMDB IDHMDB0254638
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethylenecyclopropylacetic acid
Description2-cyclopropylprop-2-enoic acid, also known as MCPPA or methylenecyclopropaneacetic acid, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Based on a literature review very few articles have been published on 2-cyclopropylprop-2-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methylenecyclopropylacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methylenecyclopropylacetic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254638 (Methylenecyclopropylacetic acid)


  Mrv1652309112116012D          

  8  8  0  0  0  0            999 V2000
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    1.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254638 (Methylenecyclopropylacetic acid)

HMDB0254638
     RDKit          3D
Methylenecyclopropylacetic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    1.1745    0.4220   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -0.3001   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -0.9626    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -1.6568    1.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -0.8616    0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -0.4471    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    0.7760    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746    0.2018   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    0.5127   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945    0.9306   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -0.0825    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -1.4102    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    1.7577    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846    0.6113    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    0.8213   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -0.3126   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  1  9  1  0
  1 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
M  END
Download

3D SDF for HMDB0254638 (Methylenecyclopropylacetic acid)


  Mrv1652309112116012D          

  8  8  0  0  0  0            999 V2000
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    1.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254638

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(=C)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-4(6(7)8)5-2-3-5/h5H,1-3H2,(H,7,8)

> <INCHI_KEY>
QDJSZVRLBGARTP-UHFFFAOYSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.128

> <EXACT_MASS>
112.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.381214009209053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-cyclopropylprop-2-enoic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.1963596406666666

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.737276356083801

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
28.9959

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyclopropylprop-2-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0254638 (Methylenecyclopropylacetic acid)

HMDB0254638
     RDKit          3D
Methylenecyclopropylacetic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    1.1745    0.4220   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -0.3001   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -0.9626    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -1.6568    1.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -0.8616    0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -0.4471    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    0.7760    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746    0.2018   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    0.5127   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945    0.9306   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -0.0825    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -1.4102    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    1.7577    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846    0.6113    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    0.8213   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -0.3126   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  1  9  1  0
  1 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
M  END
Download

PDB for HMDB0254638 (Methylenecyclopropylacetic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.889   3.969   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.778   3.969   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.778   5.509   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.112   3.199   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3    5                                                       
CONECT    5    4    3                                                       
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
Download

3D PDB for HMDB0254638 (Methylenecyclopropylacetic acid)

COMPND    HMDB0254638
HETATM    1  C1  UNL     1       1.175   0.422  -0.960  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.613  -0.300  -0.020  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.476  -0.963   0.960  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.947  -1.657   1.865  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.845  -0.862   0.939  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.852  -0.447   0.056  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.636   0.776   0.495  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.775   0.202  -0.912  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.244   0.513  -0.992  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.594   0.931  -1.705  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.389  -0.082   0.658  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.219  -1.410   0.501  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.135   1.758   0.524  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.485   0.611   1.204  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.423   0.821  -1.760  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.761  -0.313  -1.108  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3    6
CONECT    3    4    4    5
CONECT    5   11
CONECT    6    7    8   12
CONECT    7    8   13   14
CONECT    8   15   16
END
Download

SMILES for HMDB0254638 (Methylenecyclopropylacetic acid)

OC(=O)C(=C)C1CC1
Download

INCHI for HMDB0254638 (Methylenecyclopropylacetic acid)

InChI=1S/C6H8O2/c1-4(6(7)8)5-2-3-5/h5H,1-3H2,(H,7,8)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Cyclopropylprop-2-enoateGenerator
MCPPAMeSH
Methylenecyclopropaneacetic acidMeSH
Methylenecyclopropylacetic acidMeSH
Methylenecyclopropylacetic acid, sodium saltMeSH
MethylenecyclopropylacetateGenerator
Chemical FormulaC6H8O2
Average Molecular Weight112.128
Monoisotopic Molecular Weight112.052429498
IUPAC Name2-cyclopropylprop-2-enoic acid
Traditional Name2-cyclopropylprop-2-enoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(=C)C1CC1
InChI Identifier
InChI=1S/C6H8O2/c1-4(6(7)8)5-2-3-5/h5H,1-3H2,(H,7,8)
InChI KeyQDJSZVRLBGARTP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.38ALOGPS
logP1.2ChemAxon
logS-0.38ALOGPS
pKa (Strongest Acidic)4.74ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29 m³·mol⁻¹ChemAxon
Polarizability11.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+127.4530932474
DeepCCS[M-H]-124.96430932474
DeepCCS[M-2H]-161.1430932474
DeepCCS[M+Na]+136.11330932474
AllCCS[M+H]+125.532859911
AllCCS[M+H-H2O]+120.932859911
AllCCS[M+NH4]+129.732859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-121.232859911
AllCCS[M+Na-2H]-123.832859911
AllCCS[M+HCOO]-126.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methylenecyclopropylacetic acidOC(=O)C(=C)C1CC11940.0Standard polar33892256
Methylenecyclopropylacetic acidOC(=O)C(=C)C1CC1945.3Standard non polar33892256
Methylenecyclopropylacetic acidOC(=O)C(=C)C1CC11039.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methylenecyclopropylacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-016r-9000000000-fb8d8ef6ba5394bdf4ad2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylenecyclopropylacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylenecyclopropylacetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylenecyclopropylacetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylenecyclopropylacetic acid 10V, Positive-QTOFsplash10-014i-9000000000-84a261fa45751317f4fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylenecyclopropylacetic acid 20V, Positive-QTOFsplash10-014i-9100000000-733e726e13ff056e99b92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylenecyclopropylacetic acid 40V, Positive-QTOFsplash10-014i-9000000000-dd36712a48cf00d67a932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylenecyclopropylacetic acid 10V, Negative-QTOFsplash10-03xr-5900000000-28f8bffec12630fb9d4e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylenecyclopropylacetic acid 20V, Negative-QTOFsplash10-014i-9200000000-bb4c209549ca66ec0fb82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylenecyclopropylacetic acid 40V, Negative-QTOFsplash10-014i-9000000000-f52255233d2667121eaa2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID132982
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound150877
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]